element(s): ['Co', 'Ni'] AFLOW prototype label: A3B_cP4_221_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6559'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Ni'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[3.6559, 0, 0], [0, 3.6559, 0], [0, 0, 3.6559]] ========================================= Step Time Energy fmax BFGS: 0 18:15:32 -17.405266 1.3875 BFGS: 1 18:15:32 -17.482449 1.2046 BFGS: 2 18:15:32 -17.623327 0.6562 BFGS: 3 18:15:32 -17.676654 0.0571 BFGS: 4 18:15:32 -17.677079 0.0024 BFGS: 5 18:15:32 -17.677080 0.0000 BFGS: 6 18:15:32 -17.677080 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.422256964736972e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Ni'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.07359624e-17 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.07359624e-17] [0.00000000e+00 6.07359624e-17 6.07359624e-17]] cellpar = Cell([[3.541838220052307, -1.6100572207446143e-32, 1.8861589492286378e-33], [-3.4912483446543236e-32, 3.541838220052307, -4.9010996949692526e-18], [1.7174327164265558e-32, -4.9010996949692526e-18, 3.541838220052307]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 6.42225696e-10 6.42225696e-10 6.42225696e-10 1.16540899e-25 -6.87021894e-58 1.14309505e-57] energy per atom = -4.419269875103858 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0